(3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene

C15H16ClF3 — CID 178085552

IUPAC(3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCc1c(F)ccc(C2CC[C@H]3[C@@H]2CCC3(F)F)c1Cl
InChIInChI=1S/C15H16ClF3/c1-8-13(17)5-3-11(14(8)16)9-2-4-12-10(9)6-7-15(12,18)19/h3,5,9-10,12H,2,4,6-7H2,1H3/t9?,10-,12+/m1/s1
InChIKeyIAGYVMJFDVYZML-YWTFCRFGSA-N
MW288.74 g/mol
LogP5.33
Rot. Bonds1

About (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene

(3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene (PubChem CID 178085552) has the molecular formula C15H16ClF3 and a molecular weight of 288.74 g/mol. Its IUPAC name is (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene
PubChem CID178085552
Molecular FormulaC15H16ClF3
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name(3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCc1c(F)ccc(C2CC[C@H]3[C@@H]2CCC3(F)F)c1Cl
InChIInChI=1S/C15H16ClF3/c1-8-13(17)5-3-11(14(8)16)9-2-4-12-10(9)6-7-15(12,18)19/h3,5,9-10,12H,2,4,6-7H2,1H3/t9?,10-,12+/m1/s1
InChIKeyIAGYVMJFDVYZML-YWTFCRFGSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.74
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
CID 178085633
3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 178085756
2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene
CID 177192211
2-chloro-4-fluoro-3-methylaniline
CID 13251510
1-bromo-2-chloro-4-fluoro-3-methylbenzene
CID 2736227
6-fluoro-7-methyl-3-nitroso-1,3-dihydroindol-2-one
CID 90827714
4-chloro-3,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 135357460
(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 124770736
3-(4,4-difluoro-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)-2-methoxy-6-methylpyridine;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085628
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
1-chloro-2-(difluoromethyl)-4-fluoro-3-methylbenzene
CID 130863176

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The IUPAC name of (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene (CID 178085552) is (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The canonical SMILES for (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene is Cc1c(F)ccc(C2CC[C@H]3[C@@H]2CCC3(F)F)c1Cl.
What is the InChIKey of (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The InChIKey is IAGYVMJFDVYZML-YWTFCRFGSA-N. The full InChI is InChI=1S/C15H16ClF3/c1-8-13(17)5-3-11(14(8)16)9-2-4-12-10(9)6-7-15(12,18)19/h3,5,9-10,12H,2,4,6-7H2,1H3/t9?,10-,12+/m1/s1.
What are the key properties of (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
(3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene has a molecular weight of 288.74 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 178085552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).